[molpro-user] P86 functional difference between Molpro and Gaussian09

Jason Goodpaster goodpast at caltech.edu
Sat Oct 4 00:22:55 BST 2014

Dear All,

I am trying to determine what is the difference between P86 in Molpro
and Gaussian09.  On a simple Ne atom in the 6-31g basis for B88 ONLY I

Molpro:       -128.496410793009
Gassian09: -128.496410693

Therefore B88 is the same.  But, for BP86 in both codes I get

Molpro:         -128.894112927843
Gaussian09: -128.887877179

Anyone know why?


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